CHEMBL102760_p7 (2882) |
Formula | C17H19N4S |
MW | 311.42 |
InChIKey | HACKWEGJWIOMDZ-LXBZNVCINA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 41 |
Number_Heavy_Atoms | 22 |
Number_Rings | 4 |
Number_Bonds | 44 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.63 |
logP | 2.2521 |
PSA | 63.39 |
MR | 95.2197 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 262.70044 |
PM7_Total_Energy_ev | -3257.52313 |
PM7_Electronic_Energy_ev | -25320.80447 |
PM7_Dipole_Debye | 21.53557 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.119 |
PM7_LUMO_Energy_ev | -4.337 |
PM7_COSMO_Area_square_ang | 328.98 |
PM7_COSMO_Volue_cubic_ang | 370.97 |
PM7_Electron_Affinity_ev | 4.337 |
PM7_Ionization_Energy_ev | 10.119 |
PM7_Energy_Gap_ev | 5.782 |
PM7_Global_Hardness_ev | 2.891 |
PM7_Global_Softness_ev | 0.3459010722933241 |
PM7_Chemical_Potential_ev | -7.228 |
PM7_Electronigativity_ev | 7.228 |
PM7_Back_Donation_Energy_ev | -0.72275 |
PM7_Electrophilicity_ev | 9.035625043237633 |
OPENEYE_Name | dimethyl-[2-(10-methyl-8-thia-5,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)ethyl]ammonium |
SMILES | c1cc2c3c(c1C)Sc4cnccc4-c3n(n2)CC[NH+](C)C |
Canonical_SMILES | C[NH+](CCn1nc2c3c1c1ccncc1sc3c(cc2)C)C |
InChI | 1/C17H18N4S/c1-11-4-5-13-15-16(21(19-13)9-8-20(2)3)12-6-7-18-10-14(12)22-17(11)15/h4-7,10H,8-9H2,1-3H3/p+1/fC17H19N4S/h20H/q+1 |
InChI_3D | 1S/C17H18N4S/c1-11-4-5-13-15-16(21(19-13)9-8-20(2)3)12-6-7-18-10-14(12)22-17(11)15/h4-7,10H,8-9H2,1-3H3/p+1 |
AuxInfo | 1/1/N:13,14,15,1,2,3,4,17,16,5,8,7,9,10,6,12,11,18,19,21,20,22/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNN+SHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s1;s2s6;s5d7;s6d8;d6s7;s8;;;;s16;s4d5;d9;s12s16s19;s14s15s17;s10s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,1.5157,0;0,1.007,0;.8691,-.4983,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;2.6048,1.5144,0;4.3472,-1.5018,0;-.2175,3.9477,0;-.2123,5.3619,0;1.9013,3.2329,0;1.1967,3.9425,0;;4.3605,2.5122,0;2.6058,2.5232,0;.4922,4.6522,0;2.6073,-.4996,0;5.6558,-.25,0;5.6544,1.2619,0;.8691,2.0157,0;-.4338,1.2557,0;.8689,-.9983,0;4.8472,-1.5023,0;3.8472,-1.5013,0;4.3467,-2.0018,0;.1348,3.5928,0;-.5697,4.3025,0;-.5723,3.5954,0;.1425,5.7141,0;-.5672,5.0096,0;-.5646,5.7167,0;2.2561,3.5851,0;1.5464,2.8806,0;.8419,3.5903,0;1.5516,4.2948,0;.847,5.0045,0; |
Duplicates | CHEMBL102760_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p7.sdf |